Ti-X (X=Al, V, Nb, Ta, Mo, Zr, and Sn) impurity diffusion coefficients from first-principles calculations
| dc.contributor | Department of Aeronautics, Xiamen University, Xiamen China | en_US |
| dc.contributor | College of Materials, and Research Centre of Materials Design and Applications, Xiamen University, Xiamen China | en_US |
| dc.contributor | Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania USA | en_US |
| dc.contributor.author | Xu, Weiwei | |
| dc.contributor.author | Shang, ShunLi | |
| dc.contributor.author | Zhou, Bi-Cheng | |
| dc.contributor.author | Wang, Yi | |
| dc.contributor.author | Liu, Xingjun | |
| dc.contributor.author | Wang, Cuiping | |
| dc.contributor.author | Liu, Zi-Kui | |
| dc.contributor.other | zhoubicheng@gmail.com | en_US |
| dc.date.accessioned | 2016-03-03T15:44:10Z | |
| dc.date.available | 2016-03-03T15:44:10Z | |
| dc.identifier.uri | http://hdl.handle.net/11256/619 | |
| dc.description.abstract | Knowledge of diffusivity is fundamental to our understanding of diffusion mechanism and design of materials. Despite various elements dissolved in industrial Ti alloys to improve their performance, diffusion coefficients of alloying elements in Ti, especially in α-Ti with the hcp structure, are largely unknown due to numerous daunting experimental difficulties. Based on first-principles calculations in terms of transition state theory and an 8-frequency model, we report diffusion coefficients of substitutional alloying elements X in dilute α-Ti alloys, where X denotes Al, V, Nb, Ta, Mo, Zr, and Sn. It is shown that the calculated self- and solute diffusion coefficients in dilute α-Ti agree well with measurements where available. | en_US |
| dc.description.sponsorship | This work was financially supported by U. S. National Science Foundation (NSF) with Grant No. CMMI-1333999. First-principles calculations were carried out partially on the LION clusters at the Pennsylvania State University, partially on the resources of NERSC supported by the Office of Science of the U.S. Department of Energy under contract No. DE-AC02-05CH11231, and partially on the resources of XSEDE supported by NSF with Grant No. ACI-1053575. | en_US |
| dc.relation | Bi-Cheng Zhou, Shun-Li Shang, Yi Wang, Zi-Kui Liu, “Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study”, Acta Mater., 103 (2016) 573-586. http://dx.doi.org/10.1016/j.actamat.2015.10.010 Bi-Cheng Zhou, Shun-Li Shang, Yi Wang, Zi-Kui Liu, “Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles”, Data in Brief., 5 (2015) 900-912. http://dx.doi.org/10.1016/j.dib.2015.10.024 | en_US |
| dc.relation.isbasedon | S. L. Shang, L. G. Hector Jr., Y. Wang, and Z. K. Liu, “Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti”, Phys. Rev. B 83 (2011) 224104, http://dx.doi.org/10.1103/PhysRevB.83.224104 | en_US |
| dc.rights | Attribution-NonCommercial-NoDerivs 3.0 United States | * |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/us/ | * |
| dc.subject | Ti alloys | en_US |
| dc.subject | impurity diffusion | en_US |
| dc.subject | DFT | en_US |
| dc.title | Ti-X (X=Al, V, Nb, Ta, Mo, Zr, and Sn) impurity diffusion coefficients from first-principles calculations | en_US |
| dc.type | Dataset | en_US |
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